GENERAL INFO

Title: 9ba-Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1564.28235145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0945 -3.0243 1.3824 20.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0162 -144.3223 -160.0511 -24.5895 11.1688 -9.6615

JOB |

Energies

Energy Value Units
SCF Done: -1564.28235145 Eh
Zero-point correction 0.559936 Eh
Thermal correction to Energy 0.595009 Eh
Thermal correction to Enthalpy 0.595954 Eh
Thermal correction to Gibbs Free Energy 0.492924 Eh
Sum of electronic and zero-point Energies -1563.722415 Eh
Sum of electronic and thermal Energies -1563.687342 Eh
Sum of electronic and thermal Enthalpies -1563.686398 Eh
Sum of electronic and thermal Free Energies -1563.789428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0945 -3.0243 1.3824 20.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0164 -144.3224 -160.0511 -24.5896 11.1687 -9.6615

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